ethyl (9aR)-7,9a-dimethyl-1-(4-methylphenyl)-8-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-carboxylate

C24H31N4O2+ — CID 163141993

IUPACethyl (9aR)-7,9a-dimethyl-1-(4-methylphenyl)-8-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)[C@]2(C)CC(c3ccccc3)[NH+](C)CCN12
InChIInChI=1S/C24H30N4O2/c1-5-30-23(29)22-25-28(20-13-11-18(2)12-14-20)24(3)17-21(19-9-7-6-8-10-19)26(4)15-16-27(22)24/h6-14,21H,5,15-17H2,1-4H3/p+1/t21?,24-/m1/s1
InChIKeyKCWUHYUAIRAHNB-MQNHUJCZSA-O
MW407.54 g/mol
LogP2.37
Rot. Bonds4

About ethyl (9aR)-7,9a-dimethyl-1-(4-methylphenyl)-8-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-carboxylate

ethyl (9aR)-7,9a-dimethyl-1-(4-methylphenyl)-8-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-carboxylate (PubChem CID 163141993) has the molecular formula C24H31N4O2+ and a molecular weight of 407.54 g/mol. Its IUPAC name is ethyl (9aR)-7,9a-dimethyl-1-(4-methylphenyl)-8-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (9aR)-7,9a-dimethyl-1-(4-methylphenyl)-8-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-carboxylate
PubChem CID163141993
Molecular FormulaC24H31N4O2+
Molecular Weight407.54 g/mol
Exact Mass407.24
IUPAC Nameethyl (9aR)-7,9a-dimethyl-1-(4-methylphenyl)-8-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)[C@]2(C)CC(c3ccccc3)[NH+](C)CCN12
InChIInChI=1S/C24H30N4O2/c1-5-30-23(29)22-25-28(20-13-11-18(2)12-14-20)24(3)17-21(19-9-7-6-8-10-19)26(4)15-16-27(22)24/h6-14,21H,5,15-17H2,1-4H3/p+1/t21?,24-/m1/s1
InChIKeyKCWUHYUAIRAHNB-MQNHUJCZSA-O
XLogP2.37
TPSA49.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (9aR)-7,9a-dimethyl-1-(4-methylphenyl)-8-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-carboxylate with MolForge

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Related Compounds

(3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657464
(3R)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657463
ethyl (4R)-4-(4-methylphenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate
CID 979952
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
(3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657641
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51605222
ethyl 6-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46666054
ethyl (5S,7R)-7-hydroxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
CID 134571894
(3R)-5-ethoxycarbonyl-2-(4-ethoxyphenyl)-3-methyl-4H-pyrazole-3-carboxylic acid
CID 95657657

Frequently Asked Questions

What is the IUPAC name of ethyl (9aR)-7,9a-dimethyl-1-(4-methylphenyl)-8-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-carboxylate?
The IUPAC name of ethyl (9aR)-7,9a-dimethyl-1-(4-methylphenyl)-8-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-carboxylate (CID 163141993) is ethyl (9aR)-7,9a-dimethyl-1-(4-methylphenyl)-8-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-carboxylate.
What is the SMILES notation for ethyl (9aR)-7,9a-dimethyl-1-(4-methylphenyl)-8-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-carboxylate?
The canonical SMILES for ethyl (9aR)-7,9a-dimethyl-1-(4-methylphenyl)-8-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-carboxylate is CCOC(=O)C1=NN(c2ccc(C)cc2)[C@]2(C)CC(c3ccccc3)[NH+](C)CCN12.
What is the InChIKey of ethyl (9aR)-7,9a-dimethyl-1-(4-methylphenyl)-8-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-carboxylate?
The InChIKey is KCWUHYUAIRAHNB-MQNHUJCZSA-O. The full InChI is InChI=1S/C24H30N4O2/c1-5-30-23(29)22-25-28(20-13-11-18(2)12-14-20)24(3)17-21(19-9-7-6-8-10-19)26(4)15-16-27(22)24/h6-14,21H,5,15-17H2,1-4H3/p+1/t21?,24-/m1/s1.
What are the key properties of ethyl (9aR)-7,9a-dimethyl-1-(4-methylphenyl)-8-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-carboxylate?
ethyl (9aR)-7,9a-dimethyl-1-(4-methylphenyl)-8-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-carboxylate has a molecular weight of 407.54 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9aR)-7,9a-dimethyl-1-(4-methylphenyl)-8-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-carboxylate is sourced from PubChem (CID 163141993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).